17-(5,6-dimethylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 092e7142-7e02-45b7-980d-84179180bc25 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(=CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C |
| SMILES (Isomeric) | CC(C)C(=CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C |
| InChI | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,9,18,20,22-26,29H,8,10-17H2,1-6H3 |
| InChI Key | CRJHBQFJDHZHGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O |
| Molecular Weight | 398.70 g/mol |
| Exact Mass | 398.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.30 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/b0f331c0-8594-11ee-afb7-e3d449d642d2.jpg "2D Structure of 17-(5,6-dimethylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.09% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.86% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.62% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.59% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.17% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.50% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.08% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.26% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.07% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.76% | 96.43% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.98% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.07% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.71% | 90.71% |
| PubChem | 72731333 |
| LOTUS | LTS0205458 |
| wikiData | Q104968563 |